GENERAL INFO

Title: 000256671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.963119796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2310 0.8756 -0.0402 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3020 -124.1184 -124.4813 -6.8291 -1.6547 -4.5332

JOB |

Energies

Energy Value Units
SCF Done: -898.963096619 Eh
Zero-point correction 0.278868 Eh
Thermal correction to Energy 0.297711 Eh
Thermal correction to Enthalpy 0.298655 Eh
Thermal correction to Gibbs Free Energy 0.228244 Eh
Sum of electronic and zero-point Energies -898.684228 Eh
Sum of electronic and thermal Energies -898.665386 Eh
Sum of electronic and thermal Enthalpies -898.664442 Eh
Sum of electronic and thermal Free Energies -898.734853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2299 -0.8807 0.0009 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1972 -123.6990 -124.9550 -6.7577 2.1397 4.4953

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